N-[4-(2-fluorophenoxy)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 589719
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ncc[nH]1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H23FN4O2/c23-19-3-1-2-4-20(19)29-18-7-5-17(6-8-18)26-22(28)16-9-13-27(14-10-16)15-21-24-11-12-25-21/h1-8,11-12,16H,9-10,13-15H2,(H,24,25)(H,26,28)
• InChIKey: WBLVZEDSHQTXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.611743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.589108
• LogD (pH = 7.4): 2.8552542
• Log P: 3.0197406
• 摩尔折射率: 109.9989 cm^3
• 极化性: 41.606644 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6